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Information card for entry 7055082
Preview
| Coordinates | 7055082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H30 Cl6 N6 O11 Pd3 |
|---|---|
| Calculated formula | C42 H30 Cl6 N6 O11 Pd3 |
| SMILES | O.O.O.O.O.c1cc(Cl)ccc1C=[N]1[Pd]2345O[N](=Cc6ccc(cc6)Cl)[Pd]675([N](O2)=Cc2ccc(cc2)Cl)O[N](=Cc2ccc(cc2)Cl)[Pd]47([N](=Cc2ccc(cc2)Cl)O6)(O1)O[N]3=Cc1ccc(Cl)cc1 |
| Title of publication | Design and synthesis of a novel trinuclear palladium(ii) complex containing an oxime chelate ligand: determining the interaction mechanism with the DNA groove and BSA site I by spectroscopic and molecular dynamics simulation approaches |
| Authors of publication | Karami, Kazem; Lighvan, Zohreh Mehri; Barzani, Somayeh Asgari; Faal, Ali Yeganeh; Poshteh-Shirani, Marziyeh; Khayamian, Taghi; Eigner, Václav; Dušek, Michal |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 11 |
| Pages of publication | 8708 |
| a | 18.766 ± 0.003 Å |
| b | 18.766 ± 0.003 Å |
| c | 24.688 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7529.4 ± 1.8 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1268 |
| Residual factor for significantly intense reflections | 0.0726 |
| Weighted residual factors for significantly intense reflections | 0.1653 |
| Weighted residual factors for all reflections included in the refinement | 0.1956 |
| Goodness-of-fit parameter for significantly intense reflections | 1.69 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.37 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7055082.cif |
| 171315 | 2015-12-09 | cif/ Updating files of 7055082 Original log message: Adding full bibliography for 7055082.cif. |
7055082.cif |
| 153784 | 2015-08-29 | cif/ Adding structures of 7055082 via cif-deposit CGI script. |
7055082.cif |
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